N-[(2R,3R)-1'-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase ID: 374059
• Molecular Formular: C27H31N5O4
• Molecular Mass: 489.56614
• Monoisotopic Mass: 489.2376045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([C@H]([C@@H]2OCC=C)NC(=O)COC)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cn1nc3c(n1)cccc3)cccc2
• InChI: InChI=1S/C27H31N5O4/c1-3-16-36-26-25(28-23(33)18-35-2)19-8-4-5-9-20(19)27(26)12-14-31(15-13-27)24(34)17-32-29-21-10-6-7-11-22(21)30-32/h3-11,25-26H,1,12-18H2,2H3,(H,28,33)/t25-,26+/m1/s1
• InChIKey: HROAOWZVZGKGNV-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(1,2,3-benzotriazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• Synonyms: N-[(2R*,3R*)-2-(allyloxy)-1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9883198
• LogD (pH = 7.4): 1.9883177
• Log P: 1.9883201
• Molar Refractivity: 145.9877 cm^3
• Polarizability: 53.079975 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.35
• LOG S: -4.2
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7